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CAS Number: 110210-03-2
SMILES : CC=1C=CC2=C(C)CCC(CC=12)=CC
CHEM :
MOL FOR: C14 H18
MOL WT : 186.30
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 7.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 265.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0162 (Modified Grain method)
VP (Pa, 25 deg C) : 2.16 (Modified Grain method)
Subcooled liquid VP: 0.02 mm Hg (25 deg C, Mod-Grain method)
: 2.66 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.004906
log Kow used: 7.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.18716 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.094E-001 atm-m3/mole (8.202E+004 Pa-m3/mole)
VP: 0.0162 mm Hg (source: MPBPVP)
WS: 0.00491 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6589
Biowin2 (Non-Linear Model) : 0.5898
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7875 (weeks )
Biowin4 (Primary Survey Model) : 3.5790 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2369
Biowin6 (MITI Non-Linear Model): 0.1193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0168
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0272
BioHC Half-Life (days) : 10.6464
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.67 Pa (0.02 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E-006
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.06E-005
Mackay model : 9E-005
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 350.7857 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.954 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 77.222504 E-17 cm3/molecule-sec
Half-Life = 0.015 Days (at 7E11 mol/cm3)
Half-Life = 21.370 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.53E-005 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5555 L/kg (MCI method)
Log Koc: 3.745 (MCI method)
Koc : 3.863E+006 L/kg (Kow method)
Log Koc: 6.587 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.835 (BCF = 6834 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.2863 days (HL = 193.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.542 (BCF = 3485)
Log BAF Arnot-Gobas method (upper trophic) = 6.750 (BAF = 5.624e+006)
log Kow used: 7.59 (estimated)
Volatilization from Water:
Henry LC: 0.809 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.394 hours
Half-Life from Model Lake : 129.7 hours (5.402 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.66 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 83.92 percent
Total to Air: 11.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.234 0.24 1000
Water 82.3 360 1000
Soil 12.7 720 1000
Sediment 4.77 3.24e+003 0
Persistence Time: 107 hr